12-iodo-12-azatricyclo[11.8.0.02,11]henicosane

C20H36IN — CID 134476762

IUPAC12-iodo-12-azatricyclo[11.8.0.02,11]henicosane
SMILESIN1C2CCCCCCCCC2C2CCCCCCCCC21
InChIInChI=1S/C20H36IN/c21-22-19-15-11-7-3-1-5-9-13-17(19)18-14-10-6-2-4-8-12-16-20(18)22/h17-20H,1-16H2
InChIKeyMMBCHQPIUNLZJX-UHFFFAOYSA-N
MW417.42 g/mol
LogP6.89
Rot. Bonds

About 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane

12-iodo-12-azatricyclo[11.8.0.02,11]henicosane (PubChem CID 134476762) has the molecular formula C20H36IN and a molecular weight of 417.42 g/mol. Its IUPAC name is 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane.

Molecular Properties

Compound Name12-iodo-12-azatricyclo[11.8.0.02,11]henicosane
PubChem CID134476762
Molecular FormulaC20H36IN
Molecular Weight417.42 g/mol
Exact Mass417.19
IUPAC Name12-iodo-12-azatricyclo[11.8.0.02,11]henicosane
SMILESIN1C2CCCCCCCCC2C2CCCCCCCCC21
InChIInChI=1S/C20H36IN/c21-22-19-15-11-7-3-1-5-9-13-17(19)18-14-10-6-2-4-8-12-16-20(18)22/h17-20H,1-16H2
InChIKeyMMBCHQPIUNLZJX-UHFFFAOYSA-N
XLogP6.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

11-propan-2-yl-11-azatricyclo[10.8.0.02,10]icosane
CID 138727381
2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-4-amine
CID 90785164
tricyclo[5.4.0.08,11]undecane
CID 176586412
tricyclo[5.5.0.02,6]dodecane
CID 578151
9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;hydron
CID 118038228
9-methoxy-9-azabicyclo[6.1.0]nonane
CID 11073653
11-methyl-11-azatricyclo[10.7.1.02,10]icosane
CID 166832080
1,2,3,5,6,6a,7,8,9,10,10a,10b-dodecahydropyrrolo[2,1-a]isoquinoline
CID 56997162
2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane
CID 170151734
(1S,2S,6R,7R)-tricyclo[5.4.0.02,6]undecane
CID 101375325
ethane;8-methyl-8-azabicyclo[5.1.0]octane
CID 90889945
5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996

Frequently Asked Questions

What is the IUPAC name of 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane?
The IUPAC name of 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane (CID 134476762) is 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane.
What is the SMILES notation for 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane?
The canonical SMILES for 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane is IN1C2CCCCCCCCC2C2CCCCCCCCC21.
What is the InChIKey of 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane?
The InChIKey is MMBCHQPIUNLZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36IN/c21-22-19-15-11-7-3-1-5-9-13-17(19)18-14-10-6-2-4-8-12-16-20(18)22/h17-20H,1-16H2.
What are the key properties of 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane?
12-iodo-12-azatricyclo[11.8.0.02,11]henicosane has a molecular weight of 417.42 g/mol, XLogP of 6.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane is sourced from PubChem (CID 134476762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).